1-(4-methyl-3-pent-3-ynylphenyl)ethanone

C14H16O — CID 145350521

IUPAC1-(4-methyl-3-pent-3-ynylphenyl)ethanone
SMILESCC#CCCc1cc(C(C)=O)ccc1C
InChIInChI=1S/C14H16O/c1-4-5-6-7-13-10-14(12(3)15)9-8-11(13)2/h8-10H,6-7H2,1-3H3
InChIKeyNNWKPSQCJOFTSK-UHFFFAOYSA-N
MW200.28 g/mol
LogP3.15
Rot. Bonds3

About 1-(4-methyl-3-pent-3-ynylphenyl)ethanone

1-(4-methyl-3-pent-3-ynylphenyl)ethanone (PubChem CID 145350521) has the molecular formula C14H16O and a molecular weight of 200.28 g/mol. Its IUPAC name is 1-(4-methyl-3-pent-3-ynylphenyl)ethanone.

Molecular Properties

Compound Name1-(4-methyl-3-pent-3-ynylphenyl)ethanone
PubChem CID145350521
Molecular FormulaC14H16O
Molecular Weight200.28 g/mol
Exact Mass200.12
IUPAC Name1-(4-methyl-3-pent-3-ynylphenyl)ethanone
SMILESCC#CCCc1cc(C(C)=O)ccc1C
InChIInChI=1S/C14H16O/c1-4-5-6-7-13-10-14(12(3)15)9-8-11(13)2/h8-10H,6-7H2,1-3H3
InChIKeyNNWKPSQCJOFTSK-UHFFFAOYSA-N
XLogP3.15
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-(3,4-dimethylphenyl)ethanone;1-(3-ethyl-4-methylphenyl)ethanone
CID 159972126
3-(2-cyanoethyl)-4-methylbenzoic acid
CID 131050997
1-(4-methyl-3-prop-2-enylphenyl)ethanone
CID 143718324
ethyl 3-(2-cyanoethyl)-4-methylbenzoate
CID 134614849
1-[3-(5-acetyl-2-methylphenyl)-4-methylphenyl]ethanone
CID 53409856
1-(3-methyl-4-propylphenyl)ethanone
CID 118119464
1-[4-methyl-3-(3-sulfanylprop-1-ynyl)phenyl]ethanone
CID 169486863
4-hydroxy-3-methyl-N-pent-3-ynylbenzamide
CID 104581098
1-[4-[(2,5-dimethylphenyl)methoxy]-3-methylphenyl]ethanone
CID 82092576
3-amino-4-methyl-N-pent-3-ynylbenzamide
CID 116642528
1-(3,8-dimethylazulen-5-yl)ethanone
CID 15109166
pent-3-ynyl 2-(2-methylphenyl)acetate
CID 75453317

Frequently Asked Questions

What is the IUPAC name of 1-(4-methyl-3-pent-3-ynylphenyl)ethanone?
The IUPAC name of 1-(4-methyl-3-pent-3-ynylphenyl)ethanone (CID 145350521) is 1-(4-methyl-3-pent-3-ynylphenyl)ethanone.
What is the SMILES notation for 1-(4-methyl-3-pent-3-ynylphenyl)ethanone?
The canonical SMILES for 1-(4-methyl-3-pent-3-ynylphenyl)ethanone is CC#CCCc1cc(C(C)=O)ccc1C.
What is the InChIKey of 1-(4-methyl-3-pent-3-ynylphenyl)ethanone?
The InChIKey is NNWKPSQCJOFTSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O/c1-4-5-6-7-13-10-14(12(3)15)9-8-11(13)2/h8-10H,6-7H2,1-3H3.
What are the key properties of 1-(4-methyl-3-pent-3-ynylphenyl)ethanone?
1-(4-methyl-3-pent-3-ynylphenyl)ethanone has a molecular weight of 200.28 g/mol, XLogP of 3.15, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methyl-3-pent-3-ynylphenyl)ethanone is sourced from PubChem (CID 145350521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).